2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide

C15H18Cl2FN5O4S — CID 123907044

IUPAC2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)NCc1cn(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)nn1
InChIInChI=1S/C15H18Cl2FN5O4S/c1-28(26,27)19-7-10-8-23(22-21-10)11-4-2-9(3-5-11)13(24)12(6-18)20-15(25)14(16)17/h2-5,8,12-14,19,24H,6-7H2,1H3,(H,20,25)
InChIKeyFELYRBDNQNCAIB-UHFFFAOYSA-N
MW454.31 g/mol
LogP0.61
Rot. Bonds9

About 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide (PubChem CID 123907044) has the molecular formula C15H18Cl2FN5O4S and a molecular weight of 454.31 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide
PubChem CID123907044
Molecular FormulaC15H18Cl2FN5O4S
Molecular Weight454.31 g/mol
Exact Mass453.04
IUPAC Name2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide
SMILESCS(=O)(=O)NCc1cn(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)nn1
InChIInChI=1S/C15H18Cl2FN5O4S/c1-28(26,27)19-7-10-8-23(22-21-10)11-4-2-9(3-5-11)13(24)12(6-18)20-15(25)14(16)17/h2-5,8,12-14,19,24H,6-7H2,1H3,(H,20,25)
InChIKeyFELYRBDNQNCAIB-UHFFFAOYSA-N
XLogP0.61
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide (CID 123907044) is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide is CS(=O)(=O)NCc1cn(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)nn1.
What is the InChIKey of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide?
The InChIKey is FELYRBDNQNCAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FN5O4S/c1-28(26,27)19-7-10-8-23(22-21-10)11-4-2-9(3-5-11)13(24)12(6-18)20-15(25)14(16)17/h2-5,8,12-14,19,24H,6-7H2,1H3,(H,20,25).
What are the key properties of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide?
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide has a molecular weight of 454.31 g/mol, XLogP of 0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)triazol-1-yl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 123907044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).